1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide

C16H11BrN8O2S — CID 45105564

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)cs2)c1-c1ccccc1
InChIInChI=1S/C16H11BrN8O2S/c17-10-6-11(28-8-10)7-19-21-16(26)12-13(9-4-2-1-3-5-9)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-7+
InChIKeyVPLDWSPRUDLSQZ-FBCYGCLPSA-N
MW459.29 g/mol
LogP2.49
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 45105564) has the molecular formula C16H11BrN8O2S and a molecular weight of 459.29 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID45105564
Molecular FormulaC16H11BrN8O2S
Molecular Weight459.29 g/mol
Exact Mass457.99
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)cs2)c1-c1ccccc1
InChIInChI=1S/C16H11BrN8O2S/c17-10-6-11(28-8-10)7-19-21-16(26)12-13(9-4-2-1-3-5-9)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-7+
InChIKeyVPLDWSPRUDLSQZ-FBCYGCLPSA-N
XLogP2.49
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromo-2-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5007724
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135650773
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5436107
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135628285
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846234
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
CID 3720863
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6111421

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 45105564) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)cs2)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is VPLDWSPRUDLSQZ-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H11BrN8O2S/c17-10-6-11(28-8-10)7-19-21-16(26)12-13(9-4-2-1-3-5-9)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-7+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 459.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 45105564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).